1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C8H12F3N3O2 — CID 115629356

IUPAC1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C1CCC(CNC(=O)NCC(F)(F)F)N1
InChIInChI=1S/C8H12F3N3O2/c9-8(10,11)4-13-7(16)12-3-5-1-2-6(15)14-5/h5H,1-4H2,(H,14,15)(H2,12,13,16)
InChIKeyZVWTWWGKMYMSKG-UHFFFAOYSA-N
MW239.20 g/mol
LogP0.13
Rot. Bonds3

About 1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115629356) has the molecular formula C8H12F3N3O2 and a molecular weight of 239.20 g/mol. Its IUPAC name is 1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID115629356
Molecular FormulaC8H12F3N3O2
Molecular Weight239.20 g/mol
Exact Mass239.09
IUPAC Name1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C1CCC(CNC(=O)NCC(F)(F)F)N1
InChIInChI=1S/C8H12F3N3O2/c9-8(10,11)4-13-7(16)12-3-5-1-2-6(15)14-5/h5H,1-4H2,(H,14,15)(H2,12,13,16)
InChIKeyZVWTWWGKMYMSKG-UHFFFAOYSA-N
XLogP0.13
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 115629356) is 1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is O=C1CCC(CNC(=O)NCC(F)(F)F)N1.
What is the InChIKey of 1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ZVWTWWGKMYMSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2/c9-8(10,11)4-13-7(16)12-3-5-1-2-6(15)14-5/h5H,1-4H2,(H,14,15)(H2,12,13,16).
What are the key properties of 1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 239.20 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-oxopyrrolidin-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115629356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).